Material Approach Lattice constant (Å) Lattice constant (Å) Lattice constant (Å) Cell angle (degree) Cell angle (degree) Cell angle (degree)
LiBH4 Functionals a b c α β γ
LDA [Present Study] 6.947 4.251 6.471 90° 90° 90°
PBE [Present Study] 7,146 4.387 6.642 90° 90° 90°
HSE06 [Present Study] 6.276 4.115 6.241 90° 90° 90°
Experimental Results [29]
7.137
4.417
6.703
90°
90°
90°